A multiple time step algorithm compatible with a large number of distance classes and an arbitrary distance dependence of the time step size for the fast evaluation of nonbonded interactions in molecular simulations.
Vincent KräutlerPhilippe H. HünenbergerPublished in: J. Comput. Chem. (2006)
Keyphrases
- step size
- minimum distance
- computational complexity
- convergence rate
- cost function
- average distance
- search direction
- optimization algorithm
- variable step size
- steepest descent method
- faster convergence
- distance transform
- distance function
- k means
- post processing
- evolutionary programming
- optimal solution
- objective function
- image processing